CID 3016060

39220-69-4

Structural Information

Molecular Formula

C₁₀H₁₃Br

SMILES

CCC(C)C1=CC=C(C=C1)Br

InChI

InChI=1S/C10H13Br/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8H,3H2,1-2H3

InChIKey

DGZQEAKNZXNTNL-UHFFFAOYSA-N

Compound name

1-bromo-4-butan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3575
Patents: 212.02007 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	213.027346	139.8
[M+Na]+	235.009288	150.8
[M-H]-	211.012794	146.2
[M+NH4]+	230.053893	162.4
[M+K]+	250.983228	140.1
[M+H-H2O]+	195.017330	140.4
[M+HCOO]-	257.018271	160.6
[M+CH3COO]-	271.033921	186.8
[M+Na-2H]-	232.994736	146.6
[M]+	212.01952142	158.4
[M]-	212.02061858	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe